Molecule

ID:60946

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁N₃O₃
Molecular Mass
257.24474
Exact Mass
257.08004123
Charge
0
InChI
InChI=1S/C13H11N3O3/c1-19-12(18)7-8-6-11(17)16-10-5-3-2-4-9(10)15-13(16)14-8/h2-6H,7H2,1H3,(H,14,15)
InChIKey
TYLZXQVJFHKJJB-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1cc(=O)n2c([nH]1)nc1c2cccc1
Isomeric Smiles
n12c(nc3c2cccc3)[nH]c(cc1=O)CC(=O)OC
Calculated Properties
JChem
Acid pKa
10.385748
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3887447
LogD (pH = 7.4)
1.3883283
Log P
1.3887546
Molar Refractivity
68.8936
Polarizability
26.687588
Polar Surface Area
73.22
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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